Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-di­hydro­quinoline-4-carboxyl­ate

The asymmetric unit of the title compound, C(22)H(31)NO(3), comprises of one mol­ecule. The mol­ecule is not planar, with the carboxyl­ate ester group inclined by 33.47 (4)° to the heterocyclic ring. Individual mol­ecules are linked by (aromatic)C—H⋯O(carbon­yl) hydrogen bonds into chains running pa...

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Autores principales: Bouzian, Younos, Kansiz, Sevgi, Mahi, Lhassane, Ahabchane, Noureddine Hamou, Mague, Joel T., Dege, Necmi, Karrouchi, Khalid, Essassi, El Mokhtar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7199246/
https://www.ncbi.nlm.nih.gov/pubmed/32431924
http://dx.doi.org/10.1107/S2056989020004521
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author Bouzian, Younos
Kansiz, Sevgi
Mahi, Lhassane
Ahabchane, Noureddine Hamou
Mague, Joel T.
Dege, Necmi
Karrouchi, Khalid
Essassi, El Mokhtar
author_facet Bouzian, Younos
Kansiz, Sevgi
Mahi, Lhassane
Ahabchane, Noureddine Hamou
Mague, Joel T.
Dege, Necmi
Karrouchi, Khalid
Essassi, El Mokhtar
author_sort Bouzian, Younos
collection PubMed
description The asymmetric unit of the title compound, C(22)H(31)NO(3), comprises of one mol­ecule. The mol­ecule is not planar, with the carboxyl­ate ester group inclined by 33.47 (4)° to the heterocyclic ring. Individual mol­ecules are linked by (aromatic)C—H⋯O(carbon­yl) hydrogen bonds into chains running parallel to [001]. Slipped π–π stacking inter­actions between quinoline moieties link these chains into layers extending parallel to (100). Hirshfeld surface analysis, two-dimensional fingerprint plots and mol­ecular electrostatic potential surfaces were used to qu­antify the inter­molecular inter­actions present in the crystal, indicating that the most important contributions for the crystal packing are from H⋯H (72%), O⋯H/H⋯O (14.5%) and C⋯H/H⋯C (5.6%) inter­actions.
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spelling pubmed-71992462020-05-19 Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-di­hydro­quinoline-4-carboxyl­ate Bouzian, Younos Kansiz, Sevgi Mahi, Lhassane Ahabchane, Noureddine Hamou Mague, Joel T. Dege, Necmi Karrouchi, Khalid Essassi, El Mokhtar Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title compound, C(22)H(31)NO(3), comprises of one mol­ecule. The mol­ecule is not planar, with the carboxyl­ate ester group inclined by 33.47 (4)° to the heterocyclic ring. Individual mol­ecules are linked by (aromatic)C—H⋯O(carbon­yl) hydrogen bonds into chains running parallel to [001]. Slipped π–π stacking inter­actions between quinoline moieties link these chains into layers extending parallel to (100). Hirshfeld surface analysis, two-dimensional fingerprint plots and mol­ecular electrostatic potential surfaces were used to qu­antify the inter­molecular inter­actions present in the crystal, indicating that the most important contributions for the crystal packing are from H⋯H (72%), O⋯H/H⋯O (14.5%) and C⋯H/H⋯C (5.6%) inter­actions. International Union of Crystallography 2020-04-09 /pmc/articles/PMC7199246/ /pubmed/32431924 http://dx.doi.org/10.1107/S2056989020004521 Text en © Bouzian et al. 2020 http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/4.0/
spellingShingle Research Communications
Bouzian, Younos
Kansiz, Sevgi
Mahi, Lhassane
Ahabchane, Noureddine Hamou
Mague, Joel T.
Dege, Necmi
Karrouchi, Khalid
Essassi, El Mokhtar
Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-di­hydro­quinoline-4-carboxyl­ate
title Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-di­hydro­quinoline-4-carboxyl­ate
title_full Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-di­hydro­quinoline-4-carboxyl­ate
title_fullStr Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-di­hydro­quinoline-4-carboxyl­ate
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-di­hydro­quinoline-4-carboxyl­ate
title_short Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-di­hydro­quinoline-4-carboxyl­ate
title_sort crystal structure and hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-di­hydro­quinoline-4-carboxyl­ate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7199246/
https://www.ncbi.nlm.nih.gov/pubmed/32431924
http://dx.doi.org/10.1107/S2056989020004521
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